2-[[9,14-Dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 14c1cf57-1463-4eb0-91c3-907dd2991027
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-[[9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)O)C
• SMILES (Isomeric): CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)O)C
• InChI: InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3
• InChI Key: VXHVFDQYSSFKAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₉
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.40808342 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 2.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.38%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL204	P00734	Thrombin	93.93%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.09%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	91.96%	95.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.65%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.08%	96.61%
CHEMBL284	P27487	Dipeptidyl peptidase IV	90.05%	95.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.61%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.51%	96.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	89.06%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	87.60%	95.38%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.22%	97.31%
CHEMBL1871	P10275	Androgen Receptor	87.19%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.90%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.85%	97.14%
CHEMBL240	Q12809	HERG	85.57%	89.76%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.45%	100.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.21%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.71%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.67%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.87%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.77%	92.88%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.35%	95.58%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.14%	96.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.14%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.37%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.53%	86.33%

Plants that contains it

• Astragalus bungeanus
• Astragalus dissectus
• Astragalus exilis
• Astragalus galegiformis
• Astragalus multiceps
• Astragalus pamirensis
• Astragalus trimestris

Cross-Links

• PubChem: 3826638
• LOTUS: LTS0185179
• wikiData: Q104888768